Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

In order to stimulate further adaptation toward specific training goals, progressive resistance training (RT) protocols are necessary The optimal characteristics of strength-specific programs include the use of concentric (CON), eccentric (ECC), and isometric muscle actions and the performance of bilateral and unilateral single- and multiple-joint exercises In addition, it is recommended that strength programs sequence exercises to optimize the preservation of exercise intensity (large before small muscle group exercises, multiple-joint exercises before single-joint exercises, and higher-intensity before lower-intensity exercises) For novice (untrained individuals with no RT experience or who have not trained for several years) training, it is recommended that loads correspond to a repetition range of an 8-12 repetition maximum (RM) For intermediate (individuals with approximately 6 months of consistent RT experience) to advanced (individuals with years of RT experience) training, it is recommended that individuals use a wider loading range from 1 to 12 RM in a periodized fashion with eventual emphasis on heavy loading (1-6 RM) using 3- to 5-min rest periods between sets performed at a moderate contraction velocity (1-2 s CON; 1-2 s ECC) When training at a specific RM load, it is recommended that 2-10% increase in load be applied when the individual can perform the current workload for one to two repetitions over the desired number The recommendation for training frequency is 2-3 d·wk -1 for novice training, 3-4 d·wk -1 for intermediate training, and 4-5 d·wk -1 for advanced training Similar program designs are recommended for hypertrophy training with respect to exercise selection and frequency For loading, it is recommended that loads corresponding to 1-12 RM be used in periodized fashion with emphasis on the 6-12 RM zone using 1- to 2-min rest periods between sets at a moderate velocity Higher volume, multiple-set programs are recommended for maximizing hypertrophy Progression in power training entails two general loading strategies: 1) strength training and 2) use of light loads (0-60% of 1 RM for lower body exercises; 30-60% of 1 RM for upper body exercises) performed at a fast contraction velocity with 3-5 min of rest between sets for multiple sets per exercise (three to five sets) It is also recommended that emphasis be placed on multiple-joint exercises especially those involving the total body For local muscular endurance training, it is recommended that light to moderate loads (40-60% of 1 RM) be performed for high repetitions (>15) using short rest periods (<90 s) In the interpretation of this position stand as with prior ones, recommendations should be applied in context and should be contingent upon an individual's target goals, physical capacity, and training status

/pdf/progression-models-in-resistance-training-for-healthy-adults-1vkvqzcu18.pdf

Progression Models in Resistance Training for Healthy Adults

KRAEMER, W. J., and N. A. RATAMESS. Fundamentals of Resistance Training: Progression and Exercise Prescription. Med. Sci. Sports Exerc., Vol. 36, No. 4, pp. 674–688, 2004. Progression in resistance training is a dynamic process that requires an exercise prescription process, evaluation of tr

Fundamentals of resistance training: progression and exercise prescription.

Thirty-two untrained men [mean (SD) age 22.5 (5.8) years, height 178.3 (7.2) cm, body mass 77.8 (11.9) kg] participated in an 8-week progressive resistance-training program to investigate the "strength–endurance continuum". Subjects were divided into four groups: a low repetition group (Low Rep, n=9) performing 3–5 repetitions maximum (RM) for four sets of each exercise with 3 min rest between sets and exercises, an intermediate repetition group (Int Rep, n=11) performing 9–11 RM for three sets with 2 min rest, a high repetition group (High Rep, n=7) performing 20–28 RM for two sets with 1 min rest, and a non-exercising control group (Con, n=5). Three exercises (leg press, squat, and knee extension) were performed 2 days/week for the first 4 weeks and 3 days/week for the final 4 weeks. Maximal strength [one repetition maximum, 1RM), local muscular endurance (maximal number of repetitions performed with 60% of 1RM), and various cardiorespiratory parameters (e.g., maximum oxygen consumption, pulmonary ventilation, maximal aerobic power, time to exhaustion) were assessed at the beginning and end of the study. In addition, pre- and post-training muscle biopsy samples were analyzed for fiber-type composition, cross-sectional area, myosin heavy chain (MHC) content, and capillarization. Maximal strength improved significantly more for the Low Rep group compared to the other training groups, and the maximal number of repetitions at 60% 1RM improved the most for the High Rep group. In addition, maximal aerobic power and time to exhaustion significantly increased at the end of the study for only the High Rep group. All three major fiber types (types I, IIA, and IIB) hypertrophied for the Low Rep and Int Rep groups, whereas no significant increases were demonstrated for either the High Rep or Con groups. However, the percentage of type IIB fibers decreased, with a concomitant increase in IIAB fibers for all three resistance-trained groups. These fiber-type conversions were supported by a significant decrease in MHCIIb accompanied by a significant increase in MHCIIa. No significant changes in fiber-type composition were found in the control samples. Although all three training regimens resulted in similar fiber-type transformations (IIB to IIA), the low to intermediate repetition resistance-training programs induced a greater hypertrophic effect compared to the high repetition regimen. The High Rep group, however, appeared better adapted for submaximal, prolonged contractions, with significant increases after training in aerobic power and time to exhaustion. Thus, low and intermediate RM training appears to induce similar muscular adaptations, at least after short-term training in previously untrained subjects. Overall, however, these data demonstrate that both physical performance and the associated physiological adaptations are linked to the intensity and number of repetitions performed, and thus lend support to the "strength–endurance continuum".

Muscular adaptations in response to three different resistance-training regimens: specificity of repetition maximum training zones.

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

The purpose of the study was to determine the optimum number of repetitions with which to train for quickest strength improvement. Nine groups, consisting of a total of 199 male college students, were tested before and after 12 weeks of progressive resistance exercise. Each group trained differently in repetitions per set. Resistances employed were 2 RM, 4 RM, 6 RM, 8 RM, 10 RM, and 12 RM for one set. The optimum number of repetitions was found to be between 3 and 9.

Optimum Repetitions for the Development of Strength

Hybrid parallelization of the LIGGGHTS open-source DEM code

The purpose of this study was to determine the effects of strength improvement on vertical jump ability. Eighty-nine male college students participated in four different training programs. Group I (N = 29) trained with the 10-RM, Group II (N = 20) with 50 to 60 percent of the 10-RM for ten repetitions of jumping squats, Group III (N = 21) trained statically, and Group IV (N = 19) trained by jumping vertically. Training occurred three times weekly for seven weeks. Vertical jumping height was determined before and after the seven-week training period. The groups that trained dynamically improved significantly more in vertical jump than the groups that trained statically or trained strictly by jumping vertically.

Effects of Dynamic and Static Training on Vertical Jumping Ability

This study determined the changes in dynamic strength produced by static training and, conversely, the changes in static strength produced by dynamic training. Static strength improved significantly more by training statically than dynamically, and, conversely, dynamic strength improved significantly more by training dynamically than statically. There was no significant relationship between improvement in static and dynamic strength.

Richard A. Berger

Papers

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Optimum Repetitions for the Development of Strength

Hybrid parallelization of the LIGGGHTS open-source DEM code

Effects of Dynamic and Static Training on Vertical Jumping Ability

Comparison of Static and Dynamic Strength Increases